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Compound Detail

CHEMBL4454729

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O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454729
Phase Preclinical
Structure Type MOL
InChI Key DUYZEUYBQGSQLB-KVOOEGMKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
3.87
ALogP
6
HBA
0
HBD
110.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18FN3O5S
MW 479.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.25 5.25 5600.0 1
HepG2
CHEMBL395
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 5600.0 nM 5.25 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
HepG2 IC50 = 12800.0 nM 4.89 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605

Literature References

PubMed DOI Target Context # Activities
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 3
30771605 10.1016/j.ejmech.2019.02.020 HepG2 1
30771605 10.1016/j.ejmech.2019.02.020 QGY-7703 1
30771605 10.1016/j.ejmech.2019.02.020 SMMC-7721 1
30771605 10.1016/j.ejmech.2019.02.020 Unchecked 1
30771605 10.1016/j.ejmech.2019.02.020 L02 1

Data from ChEMBL 36 via Core Engine